MMsINC Database Search


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MMsINC code: MMs01071984

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1ccccc1NC(=O)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C17H15FN2O/c1-10-11(2)19-15-8-7-12(9-13(10)15)17(21)20-16-6-4-3-5-14(16)18/h3-9,19H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0721 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -4.41361	SlogP: 4.17614	Reactive groups: 0

Topological Properties
Globularity: 0.0139479	Sterimol/B1: 1.969	Sterimol/B2: 2.39068	Sterimol/B3: 2.94241
Sterimol/B4: 6.88843	Sterimol/L: 16.9051

Surface and Volume Properties
Accessible surface: 520.602	Positive charged surface: 286.316	Negative charged surface: 228.762	Volume: 270.375
Hydrophobic surface: 456.035	Hydrophilic surface: 64.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.